7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one

C29H25F3N4O4 — CID 171731469

About 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one

7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 171731469) has the molecular formula C29H25F3N4O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
• PubChem CID: 171731469
• Molecular Formula: C29H25F3N4O4
• Molecular Weight: 550.54 g/mol
• Exact Mass: 550.18
• IUPAC Name: 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one
• SMILES: C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C29H25F3N4O4/c1-3-19-22(31)6-5-16-9-18(40-15-38-2)10-20(23(16)19)25-24(32)26-21(12-33-25)27(37)35-28(34-26)39-14-29-7-4-8-36(29)13-17(30)11-29/h1,5-6,9-10,12,17H,4,7-8,11,13-15H2,2H3,(H,34,35,37)/t17-,29+/m1/s1
• InChIKey: NDGRYIHCXDNXRQ-JWRCQZCYSA-N
• XLogP: 4.34
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.54
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one?

The IUPAC name of 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one (CID 171731469) is 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one.

What is the SMILES notation for 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one?

The canonical SMILES for 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one is C#Cc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(=O)[nH]c(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one?

The InChIKey is NDGRYIHCXDNXRQ-JWRCQZCYSA-N. The full InChI is InChI=1S/C29H25F3N4O4/c1-3-19-22(31)6-5-16-9-18(40-15-38-2)10-20(23(16)19)25-24(32)26-21(12-33-25)27(37)35-28(34-26)39-14-29-7-4-8-36(29)13-17(30)11-29/h1,5-6,9-10,12,17H,4,7-8,11,13-15H2,2H3,(H,34,35,37)/t17-,29+/m1/s1.

What are the key properties of 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one?

7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 550.54 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 171731469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).